USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 148:sc= -0.108 (180deg=-0.597) USER MOD Single : A 3 LYS NZ :NH3+ 149:sc= -0.113 (180deg=-0.763) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.633 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.414 K(o=-0.41,f=-2.6!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -86:sc= -1.28 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.760 2.591 -6.915 1.00 44.11 N ATOM 2 CA ARG A 1 -1.219 2.567 -5.537 1.00 31.42 C ATOM 3 C ARG A 1 -0.028 2.474 -4.582 1.00 5.24 C ATOM 4 O ARG A 1 0.736 1.511 -4.628 1.00 4.32 O ATOM 5 CB ARG A 1 -2.155 1.382 -5.289 1.00 53.14 C ATOM 6 CG ARG A 1 -1.471 0.060 -5.641 1.00 70.43 C ATOM 7 CD ARG A 1 -1.435 -0.878 -4.432 1.00 43.44 C ATOM 8 NE ARG A 1 -0.266 -1.781 -4.527 1.00 51.21 N ATOM 9 CZ ARG A 1 -0.212 -2.867 -5.327 1.00 42.33 C ATOM 10 NH1 ARG A 1 -1.262 -3.194 -6.110 1.00 63.22 N ATOM 11 NH2 ARG A 1 0.883 -3.604 -5.333 1.00 3.35 N ATOM 0 H1 ARG A 1 -1.464 2.127 -7.524 1.00 44.11 H new ATOM 0 H2 ARG A 1 -0.633 3.577 -7.222 1.00 44.11 H new ATOM 0 H3 ARG A 1 0.147 2.086 -6.988 1.00 44.11 H new ATOM 0 HA ARG A 1 -1.765 3.492 -5.354 1.00 31.42 H new ATOM 0 HB2 ARG A 1 -2.462 1.369 -4.243 1.00 53.14 H new ATOM 0 HB3 ARG A 1 -3.060 1.498 -5.886 1.00 53.14 H new ATOM 0 HG2 ARG A 1 -2.002 -0.421 -6.463 1.00 70.43 H new ATOM 0 HG3 ARG A 1 -0.455 0.253 -5.987 1.00 70.43 H new ATOM 0 HD2 ARG A 1 -1.382 -0.297 -3.512 1.00 43.44 H new ATOM 0 HD3 ARG A 1 -2.354 -1.463 -4.387 1.00 43.44 H new ATOM 0 HE ARG A 1 0.550 -1.569 -3.952 1.00 51.21 H new ATOM 0 HH11 ARG A 1 -2.104 -2.619 -6.100 1.00 63.22 H new ATOM 0 HH12 ARG A 1 -1.213 -4.016 -6.712 1.00 63.22 H new ATOM 0 HH21 ARG A 1 1.672 -3.350 -4.739 1.00 3.35 H new ATOM 0 HH22 ARG A 1 0.940 -4.428 -5.932 1.00 3.35 H new ATOM 24 N GLY A 2 0.094 3.489 -3.738 1.00 71.31 N ATOM 25 CA GLY A 2 1.180 3.534 -2.773 1.00 74.04 C ATOM 26 C GLY A 2 1.537 4.979 -2.418 1.00 21.53 C ATOM 27 O GLY A 2 2.493 5.536 -2.955 1.00 71.44 O ATOM 0 H GLY A 2 -0.541 4.286 -3.703 1.00 71.31 H new ATOM 0 HA2 GLY A 2 0.892 2.994 -1.871 1.00 74.04 H new ATOM 0 HA3 GLY A 2 2.055 3.029 -3.181 1.00 74.04 H new ATOM 31 N LYS A 3 0.750 5.544 -1.514 1.00 23.21 N ATOM 32 CA LYS A 3 0.972 6.913 -1.080 1.00 71.31 C ATOM 33 C LYS A 3 2.410 7.058 -0.578 1.00 61.25 C ATOM 34 O LYS A 3 2.930 6.168 0.093 1.00 14.15 O ATOM 35 CB LYS A 3 -0.083 7.326 -0.052 1.00 3.24 C ATOM 36 CG LYS A 3 0.041 6.493 1.226 1.00 74.14 C ATOM 37 CD LYS A 3 -1.278 6.480 2.001 1.00 0.25 C ATOM 38 CE LYS A 3 -1.849 5.064 2.088 1.00 33.45 C ATOM 39 NZ LYS A 3 -0.882 4.154 2.741 1.00 25.40 N ATOM 0 H LYS A 3 -0.042 5.079 -1.070 1.00 23.21 H new ATOM 0 HA LYS A 3 0.856 7.602 -1.917 1.00 71.31 H new ATOM 0 HB2 LYS A 3 0.031 8.383 0.186 1.00 3.24 H new ATOM 0 HB3 LYS A 3 -1.079 7.200 -0.477 1.00 3.24 H new ATOM 0 HG2 LYS A 3 0.328 5.473 0.973 1.00 74.14 H new ATOM 0 HG3 LYS A 3 0.833 6.901 1.855 1.00 74.14 H new ATOM 0 HD2 LYS A 3 -1.118 6.874 3.005 1.00 0.25 H new ATOM 0 HD3 LYS A 3 -1.998 7.137 1.512 1.00 0.25 H new ATOM 0 HE2 LYS A 3 -2.783 5.076 2.650 1.00 33.45 H new ATOM 0 HE3 LYS A 3 -2.084 4.698 1.088 1.00 33.45 H new ATOM 0 HZ1 LYS A 3 -1.397 3.412 3.256 1.00 25.40 H new ATOM 0 HZ2 LYS A 3 -0.275 3.716 2.019 1.00 25.40 H new ATOM 0 HZ3 LYS A 3 -0.293 4.693 3.407 1.00 25.40 H new ATOM 52 N TRP A 4 3.013 8.186 -0.924 1.00 74.14 N ATOM 53 CA TRP A 4 4.381 8.459 -0.518 1.00 34.14 C ATOM 54 C TRP A 4 4.363 9.667 0.421 1.00 53.34 C ATOM 55 O TRP A 4 3.296 10.160 0.783 1.00 13.43 O ATOM 56 CB TRP A 4 5.285 8.661 -1.735 1.00 73.32 C ATOM 57 CG TRP A 4 4.676 9.549 -2.822 1.00 11.21 C ATOM 58 CD1 TRP A 4 3.591 9.310 -3.571 1.00 12.31 C ATOM 59 CD2 TRP A 4 5.165 10.837 -3.253 1.00 74.24 C ATOM 60 NE1 TRP A 4 3.345 10.345 -4.450 1.00 42.42 N ATOM 61 CE2 TRP A 4 4.333 11.303 -4.251 1.00 13.12 C ATOM 62 CE3 TRP A 4 6.273 11.583 -2.815 1.00 71.23 C ATOM 63 CZ2 TRP A 4 4.521 12.532 -4.894 1.00 44.13 C ATOM 64 CZ3 TRP A 4 6.448 12.809 -3.468 1.00 73.25 C ATOM 65 CH2 TRP A 4 5.619 13.292 -4.474 1.00 44.44 C ATOM 0 H TRP A 4 2.579 8.922 -1.481 1.00 74.14 H new ATOM 0 HA TRP A 4 4.801 7.608 0.017 1.00 34.14 H new ATOM 0 HB2 TRP A 4 6.227 9.101 -1.406 1.00 73.32 H new ATOM 0 HB3 TRP A 4 5.521 7.688 -2.165 1.00 73.32 H new ATOM 0 HD1 TRP A 4 2.985 8.419 -3.496 1.00 12.31 H new ATOM 0 HE1 TRP A 4 2.579 10.398 -5.122 1.00 42.42 H new ATOM 0 HE3 TRP A 4 6.937 11.238 -2.036 1.00 71.23 H new ATOM 0 HZ2 TRP A 4 3.855 12.875 -5.672 1.00 44.13 H new ATOM 0 HZ3 TRP A 4 7.285 13.422 -3.169 1.00 73.25 H new ATOM 0 HH2 TRP A 4 5.821 14.250 -4.930 1.00 44.44 H new ATOM 76 N THR A 5 5.557 10.110 0.787 1.00 73.42 N ATOM 77 CA THR A 5 5.692 11.251 1.676 1.00 73.01 C ATOM 78 C THR A 5 6.946 12.054 1.326 1.00 22.22 C ATOM 79 O THR A 5 8.061 11.634 1.631 1.00 24.04 O ATOM 80 CB THR A 5 5.684 10.733 3.115 1.00 34.43 C ATOM 81 OG1 THR A 5 4.498 9.947 3.195 1.00 74.34 O ATOM 82 CG2 THR A 5 5.460 11.848 4.138 1.00 2.32 C ATOM 0 H THR A 5 6.440 9.699 0.484 1.00 73.42 H new ATOM 0 HA THR A 5 4.858 11.943 1.560 1.00 73.01 H new ATOM 0 HB THR A 5 6.629 10.232 3.325 1.00 34.43 H new ATOM 0 HG1 THR A 5 4.415 9.571 4.096 1.00 74.34 H new ATOM 0 HG21 THR A 5 5.463 11.426 5.143 1.00 2.32 H new ATOM 0 HG22 THR A 5 6.257 12.586 4.052 1.00 2.32 H new ATOM 0 HG23 THR A 5 4.500 12.328 3.949 1.00 2.32 H new ATOM 90 N TYR A 6 6.722 13.195 0.691 1.00 71.52 N ATOM 91 CA TYR A 6 7.820 14.060 0.296 1.00 3.12 C ATOM 92 C TYR A 6 8.106 15.109 1.373 1.00 30.10 C ATOM 93 O TYR A 6 9.185 15.120 1.963 1.00 44.12 O ATOM 94 CB TYR A 6 7.362 14.768 -0.980 1.00 14.51 C ATOM 95 CG TYR A 6 8.494 15.079 -1.961 1.00 20.04 C ATOM 96 CD1 TYR A 6 9.476 14.139 -2.201 1.00 1.44 C ATOM 97 CD2 TYR A 6 8.534 16.299 -2.605 1.00 74.43 C ATOM 98 CE1 TYR A 6 10.542 14.432 -3.124 1.00 30.43 C ATOM 99 CE2 TYR A 6 9.599 16.591 -3.528 1.00 65.24 C ATOM 100 CZ TYR A 6 10.551 15.643 -3.742 1.00 61.11 C ATOM 101 OH TYR A 6 11.558 15.919 -4.614 1.00 33.21 O ATOM 0 H TYR A 6 5.796 13.540 0.440 1.00 71.52 H new ATOM 0 HA TYR A 6 8.731 13.480 0.148 1.00 3.12 H new ATOM 0 HB2 TYR A 6 6.621 14.146 -1.482 1.00 14.51 H new ATOM 0 HB3 TYR A 6 6.865 15.699 -0.708 1.00 14.51 H new ATOM 0 HD1 TYR A 6 9.445 13.184 -1.697 1.00 1.44 H new ATOM 0 HD2 TYR A 6 7.766 17.035 -2.416 1.00 74.43 H new ATOM 0 HE1 TYR A 6 11.317 13.706 -3.321 1.00 30.43 H new ATOM 0 HE2 TYR A 6 9.641 17.541 -4.039 1.00 65.24 H new ATOM 0 HH TYR A 6 11.435 16.819 -4.981 1.00 33.21 H new ATOM 111 N ASN A 7 7.120 15.965 1.597 1.00 73.24 N ATOM 112 CA ASN A 7 7.252 17.015 2.592 1.00 15.10 C ATOM 113 C ASN A 7 7.063 16.416 3.987 1.00 1.02 C ATOM 114 O ASN A 7 8.031 16.234 4.724 1.00 32.33 O ATOM 115 CB ASN A 7 6.188 18.097 2.395 1.00 44.43 C ATOM 116 CG ASN A 7 6.834 19.460 2.134 1.00 65.53 C ATOM 117 OD1 ASN A 7 8.013 19.672 2.368 1.00 32.22 O ATOM 118 ND2 ASN A 7 6.000 20.368 1.637 1.00 72.23 N ATOM 0 H ASN A 7 6.226 15.953 1.106 1.00 73.24 H new ATOM 0 HA ASN A 7 8.242 17.458 2.485 1.00 15.10 H new ATOM 0 HB2 ASN A 7 5.543 17.830 1.558 1.00 44.43 H new ATOM 0 HB3 ASN A 7 5.554 18.154 3.280 1.00 44.43 H new ATOM 0 HD21 ASN A 7 6.335 21.308 1.428 1.00 72.23 H new ATOM 0 HD22 ASN A 7 5.025 20.124 1.465 1.00 72.23 H new ATOM 125 N GLY A 8 5.811 16.126 4.308 1.00 54.43 N ATOM 126 CA GLY A 8 5.483 15.552 5.601 1.00 32.34 C ATOM 127 C GLY A 8 3.987 15.249 5.704 1.00 75.13 C ATOM 128 O GLY A 8 3.396 15.376 6.775 1.00 33.20 O ATOM 0 H GLY A 8 5.011 16.278 3.694 1.00 54.43 H new ATOM 0 HA2 GLY A 8 6.054 14.636 5.751 1.00 32.34 H new ATOM 0 HA3 GLY A 8 5.773 16.242 6.393 1.00 32.34 H new ATOM 132 N ILE A 9 3.417 14.854 4.575 1.00 53.24 N ATOM 133 CA ILE A 9 2.001 14.532 4.524 1.00 53.24 C ATOM 134 C ILE A 9 1.741 13.578 3.356 1.00 32.13 C ATOM 135 O ILE A 9 2.338 13.718 2.290 1.00 24.04 O ATOM 136 CB ILE A 9 1.162 15.811 4.471 1.00 60.10 C ATOM 137 CG1 ILE A 9 1.500 16.638 3.229 1.00 62.43 C ATOM 138 CG2 ILE A 9 1.318 16.622 5.759 1.00 35.10 C ATOM 139 CD1 ILE A 9 0.462 16.420 2.126 1.00 12.32 C ATOM 0 H ILE A 9 3.910 14.750 3.688 1.00 53.24 H new ATOM 0 HA ILE A 9 1.695 14.015 5.433 1.00 53.24 H new ATOM 0 HB ILE A 9 0.112 15.528 4.393 1.00 60.10 H new ATOM 0 HG12 ILE A 9 1.540 17.695 3.492 1.00 62.43 H new ATOM 0 HG13 ILE A 9 2.489 16.363 2.862 1.00 62.43 H new ATOM 0 HG21 ILE A 9 0.712 17.526 5.696 1.00 35.10 H new ATOM 0 HG22 ILE A 9 0.989 16.023 6.608 1.00 35.10 H new ATOM 0 HG23 ILE A 9 2.365 16.896 5.892 1.00 35.10 H new ATOM 0 HD11 ILE A 9 0.726 17.019 1.255 1.00 12.32 H new ATOM 0 HD12 ILE A 9 0.441 15.366 1.849 1.00 12.32 H new ATOM 0 HD13 ILE A 9 -0.522 16.719 2.488 1.00 12.32 H new ATOM 151 N THR A 10 0.848 12.629 3.597 1.00 24.42 N ATOM 152 CA THR A 10 0.502 11.651 2.579 1.00 1.32 C ATOM 153 C THR A 10 -0.462 12.262 1.560 1.00 33.42 C ATOM 154 O THR A 10 -1.437 12.912 1.935 1.00 42.04 O ATOM 155 CB THR A 10 -0.060 10.415 3.283 1.00 71.41 C ATOM 156 OG1 THR A 10 0.740 10.288 4.455 1.00 3.30 O ATOM 157 CG2 THR A 10 0.211 9.125 2.506 1.00 71.22 C ATOM 0 H THR A 10 0.354 12.517 4.482 1.00 24.42 H new ATOM 0 HA THR A 10 1.379 11.346 2.008 1.00 1.32 H new ATOM 0 HB THR A 10 -1.134 10.535 3.424 1.00 71.41 H new ATOM 0 HG1 THR A 10 0.442 9.511 4.972 1.00 3.30 H new ATOM 0 HG21 THR A 10 -0.209 8.278 3.049 1.00 71.22 H new ATOM 0 HG22 THR A 10 -0.251 9.190 1.521 1.00 71.22 H new ATOM 0 HG23 THR A 10 1.286 8.987 2.394 1.00 71.22 H new ATOM 165 N TYR A 11 -0.157 12.030 0.292 1.00 42.10 N ATOM 166 CA TYR A 11 -0.984 12.549 -0.784 1.00 34.02 C ATOM 167 C TYR A 11 -1.960 11.484 -1.287 1.00 74.34 C ATOM 168 O TYR A 11 -3.174 11.645 -1.172 1.00 74.13 O ATOM 169 CB TYR A 11 -0.023 12.918 -1.915 1.00 43.11 C ATOM 170 CG TYR A 11 1.272 13.581 -1.440 1.00 33.10 C ATOM 171 CD1 TYR A 11 1.262 14.393 -0.324 1.00 51.34 C ATOM 172 CD2 TYR A 11 2.449 13.366 -2.127 1.00 5.40 C ATOM 173 CE1 TYR A 11 2.480 15.017 0.123 1.00 42.23 C ATOM 174 CE2 TYR A 11 3.668 13.990 -1.680 1.00 12.22 C ATOM 175 CZ TYR A 11 3.623 14.785 -0.577 1.00 61.10 C ATOM 176 OH TYR A 11 4.774 15.374 -0.155 1.00 13.13 O ATOM 0 H TYR A 11 0.652 11.489 -0.015 1.00 42.10 H new ATOM 0 HA TYR A 11 -1.571 13.401 -0.440 1.00 34.02 H new ATOM 0 HB2 TYR A 11 0.227 12.016 -2.475 1.00 43.11 H new ATOM 0 HB3 TYR A 11 -0.532 13.591 -2.605 1.00 43.11 H new ATOM 0 HD1 TYR A 11 0.341 14.560 0.214 1.00 51.34 H new ATOM 0 HD2 TYR A 11 2.456 12.730 -3.000 1.00 5.40 H new ATOM 0 HE1 TYR A 11 2.486 15.655 0.994 1.00 42.23 H new ATOM 0 HE2 TYR A 11 4.596 13.830 -2.208 1.00 12.22 H new ATOM 0 HH TYR A 11 4.841 16.273 -0.539 1.00 13.13 H new ATOM 186 N GLU A 12 -1.393 10.419 -1.835 1.00 34.20 N ATOM 187 CA GLU A 12 -2.198 9.327 -2.357 1.00 13.25 C ATOM 188 C GLU A 12 -2.889 8.583 -1.212 1.00 52.20 C ATOM 189 O GLU A 12 -2.574 8.804 -0.044 1.00 11.13 O ATOM 190 CB GLU A 12 -1.348 8.372 -3.197 1.00 54.42 C ATOM 191 CG GLU A 12 -1.812 8.365 -4.655 1.00 71.23 C ATOM 192 CD GLU A 12 -1.111 7.260 -5.448 1.00 20.32 C ATOM 193 OE1 GLU A 12 0.066 7.407 -5.808 1.00 63.14 O ATOM 194 OE2 GLU A 12 -1.833 6.218 -5.686 1.00 71.32 O ATOM 0 H GLU A 12 -0.386 10.289 -1.929 1.00 34.20 H new ATOM 0 HA GLU A 12 -2.965 9.746 -3.008 1.00 13.25 H new ATOM 0 HB2 GLU A 12 -0.301 8.671 -3.146 1.00 54.42 H new ATOM 0 HB3 GLU A 12 -1.413 7.365 -2.786 1.00 54.42 H new ATOM 0 HG2 GLU A 12 -2.891 8.218 -4.696 1.00 71.23 H new ATOM 0 HG3 GLU A 12 -1.604 9.333 -5.111 1.00 71.23 H new ATOM 202 N GLY A 13 -3.818 7.717 -1.588 1.00 33.33 N ATOM 203 CA GLY A 13 -4.556 6.939 -0.607 1.00 74.31 C ATOM 204 C GLY A 13 -6.052 7.258 -0.667 1.00 4.25 C ATOM 205 O GLY A 13 -6.507 7.949 -1.577 1.00 4.45 O ATOM 0 H GLY A 13 -4.077 7.537 -2.558 1.00 33.33 H new ATOM 0 HA2 GLY A 13 -4.400 5.876 -0.789 1.00 74.31 H new ATOM 0 HA3 GLY A 13 -4.175 7.151 0.392 1.00 74.31 H new ATOM 209 N GLY A 14 -6.774 6.740 0.315 1.00 33.34 N ATOM 210 CA GLY A 14 -8.209 6.961 0.386 1.00 3.13 C ATOM 211 C GLY A 14 -8.659 7.177 1.832 1.00 34.14 C ATOM 212 O GLY A 14 -7.858 7.068 2.759 1.00 3.20 O ATOM 0 H GLY A 14 -6.393 6.168 1.068 1.00 33.34 H new ATOM 0 HA2 GLY A 14 -8.477 7.829 -0.216 1.00 3.13 H new ATOM 0 HA3 GLY A 14 -8.734 6.105 -0.038 1.00 3.13 H new ATOM 216 N GLY A 15 -9.941 7.479 1.980 1.00 21.34 N ATOM 217 CA GLY A 15 -10.508 7.711 3.298 1.00 21.30 C ATOM 218 C GLY A 15 -10.608 9.208 3.596 1.00 5.12 C ATOM 219 O GLY A 15 -11.068 9.982 2.759 1.00 54.13 O ATOM 0 H GLY A 15 -10.603 7.568 1.209 1.00 21.34 H new ATOM 0 HA2 GLY A 15 -11.498 7.258 3.357 1.00 21.30 H new ATOM 0 HA3 GLY A 15 -9.890 7.227 4.054 1.00 21.30 H new ATOM 223 N GLY A 16 -10.168 9.571 4.792 1.00 1.41 N ATOM 224 CA GLY A 16 -10.202 10.962 5.211 1.00 3.22 C ATOM 225 C GLY A 16 -8.802 11.579 5.180 1.00 63.35 C ATOM 226 O GLY A 16 -7.982 11.223 4.334 1.00 22.25 O ATOM 0 H GLY A 16 -9.786 8.926 5.484 1.00 1.41 H new ATOM 0 HA2 GLY A 16 -10.866 11.526 4.557 1.00 3.22 H new ATOM 0 HA3 GLY A 16 -10.612 11.032 6.219 1.00 3.22 H new ATOM 230 N SER A 17 -8.571 12.493 6.111 1.00 71.43 N ATOM 231 CA SER A 17 -7.284 13.162 6.200 1.00 35.10 C ATOM 232 C SER A 17 -6.312 12.318 7.027 1.00 50.14 C ATOM 233 O SER A 17 -6.709 11.326 7.637 1.00 43.43 O ATOM 234 CB SER A 17 -7.430 14.556 6.813 1.00 54.24 C ATOM 235 OG SER A 17 -6.627 15.522 6.140 1.00 64.32 O ATOM 0 H SER A 17 -9.253 12.786 6.810 1.00 71.43 H new ATOM 0 HA SER A 17 -6.888 13.277 5.191 1.00 35.10 H new ATOM 0 HB2 SER A 17 -8.475 14.862 6.773 1.00 54.24 H new ATOM 0 HB3 SER A 17 -7.149 14.521 7.865 1.00 54.24 H new ATOM 0 HG SER A 17 -6.749 16.399 6.560 1.00 64.32 H new ATOM 241 N ALA A 18 -5.057 12.743 7.020 1.00 31.20 N ATOM 242 CA ALA A 18 -4.025 12.039 7.762 1.00 63.24 C ATOM 243 C ALA A 18 -4.589 11.590 9.111 1.00 23.22 C ATOM 244 O ALA A 18 -4.165 10.572 9.657 1.00 10.45 O ATOM 245 CB ALA A 18 -2.799 12.942 7.913 1.00 20.22 C ATOM 0 H ALA A 18 -4.732 13.566 6.512 1.00 31.20 H new ATOM 0 HA ALA A 18 -3.707 11.146 7.224 1.00 63.24 H new ATOM 0 HB1 ALA A 18 -2.025 12.414 8.470 1.00 20.22 H new ATOM 0 HB2 ALA A 18 -2.419 13.208 6.926 1.00 20.22 H new ATOM 0 HB3 ALA A 18 -3.078 13.848 8.451 1.00 20.22 H new ATOM 251 N ALA A 19 -5.536 12.371 9.610 1.00 63.50 N ATOM 252 CA ALA A 19 -6.162 12.066 10.885 1.00 11.02 C ATOM 253 C ALA A 19 -6.703 10.635 10.854 1.00 55.31 C ATOM 254 O ALA A 19 -6.414 9.839 11.745 1.00 21.42 O ATOM 255 CB ALA A 19 -7.255 13.097 11.176 1.00 22.45 C ATOM 0 H ALA A 19 -5.885 13.214 9.154 1.00 63.50 H new ATOM 0 HA ALA A 19 -5.434 12.125 11.694 1.00 11.02 H new ATOM 0 HB1 ALA A 19 -7.725 12.869 12.133 1.00 22.45 H new ATOM 0 HB2 ALA A 19 -6.814 14.093 11.217 1.00 22.45 H new ATOM 0 HB3 ALA A 19 -8.005 13.065 10.386 1.00 22.45 H new ATOM 261 N GLU A 20 -7.480 10.353 9.818 1.00 1.01 N ATOM 262 CA GLU A 20 -8.064 9.032 9.659 1.00 53.31 C ATOM 263 C GLU A 20 -7.052 7.953 10.049 1.00 11.30 C ATOM 264 O GLU A 20 -7.433 6.875 10.501 1.00 24.43 O ATOM 265 CB GLU A 20 -8.565 8.823 8.228 1.00 22.04 C ATOM 266 CG GLU A 20 -7.399 8.791 7.239 1.00 45.55 C ATOM 267 CD GLU A 20 -7.347 7.456 6.494 1.00 73.21 C ATOM 268 OE1 GLU A 20 -6.417 6.663 6.706 1.00 54.34 O ATOM 269 OE2 GLU A 20 -8.319 7.253 5.671 1.00 54.05 O ATOM 0 H GLU A 20 -7.718 11.017 9.081 1.00 1.01 H new ATOM 0 HA GLU A 20 -8.923 8.953 10.325 1.00 53.31 H new ATOM 0 HB2 GLU A 20 -9.124 7.889 8.167 1.00 22.04 H new ATOM 0 HB3 GLU A 20 -9.253 9.624 7.959 1.00 22.04 H new ATOM 0 HG2 GLU A 20 -7.502 9.607 6.523 1.00 45.55 H new ATOM 0 HG3 GLU A 20 -6.462 8.951 7.772 1.00 45.55 H new ATOM 277 N ALA A 21 -5.783 8.282 9.860 1.00 64.23 N ATOM 278 CA ALA A 21 -4.713 7.354 10.186 1.00 1.22 C ATOM 279 C ALA A 21 -5.043 6.644 11.501 1.00 41.05 C ATOM 280 O ALA A 21 -5.176 5.422 11.533 1.00 21.43 O ATOM 281 CB ALA A 21 -3.384 8.109 10.249 1.00 3.43 C ATOM 0 H ALA A 21 -5.471 9.178 9.485 1.00 64.23 H new ATOM 0 HA ALA A 21 -4.618 6.591 9.414 1.00 1.22 H new ATOM 0 HB1 ALA A 21 -2.581 7.413 10.494 1.00 3.43 H new ATOM 0 HB2 ALA A 21 -3.182 8.571 9.283 1.00 3.43 H new ATOM 0 HB3 ALA A 21 -3.440 8.882 11.016 1.00 3.43 H new ATOM 287 N TYR A 22 -5.166 7.441 12.552 1.00 63.30 N ATOM 288 CA TYR A 22 -5.478 6.904 13.866 1.00 63.44 C ATOM 289 C TYR A 22 -6.946 6.484 13.952 1.00 75.34 C ATOM 290 O TYR A 22 -7.262 5.423 14.489 1.00 52.13 O ATOM 291 CB TYR A 22 -5.226 8.041 14.857 1.00 10.30 C ATOM 292 CG TYR A 22 -6.428 8.966 15.061 1.00 22.12 C ATOM 293 CD1 TYR A 22 -7.530 8.520 15.762 1.00 52.23 C ATOM 294 CD2 TYR A 22 -6.409 10.246 14.545 1.00 75.21 C ATOM 295 CE1 TYR A 22 -8.661 9.390 15.954 1.00 53.41 C ATOM 296 CE2 TYR A 22 -7.541 11.116 14.737 1.00 25.01 C ATOM 297 CZ TYR A 22 -8.611 10.645 15.432 1.00 4.41 C ATOM 298 OH TYR A 22 -9.679 11.467 15.614 1.00 41.24 O ATOM 0 H TYR A 22 -5.055 8.454 12.521 1.00 63.30 H new ATOM 0 HA TYR A 22 -4.869 6.025 14.076 1.00 63.44 H new ATOM 0 HB2 TYR A 22 -4.941 7.615 15.819 1.00 10.30 H new ATOM 0 HB3 TYR A 22 -4.380 8.633 14.508 1.00 10.30 H new ATOM 0 HD1 TYR A 22 -7.544 7.519 16.166 1.00 52.23 H new ATOM 0 HD2 TYR A 22 -5.546 10.595 13.998 1.00 75.21 H new ATOM 0 HE1 TYR A 22 -9.530 9.054 16.500 1.00 53.41 H new ATOM 0 HE2 TYR A 22 -7.540 12.120 14.338 1.00 25.01 H new ATOM 0 HH TYR A 22 -9.503 12.332 15.188 1.00 41.24 H new ATOM 308 N ALA A 23 -7.805 7.337 13.414 1.00 13.52 N ATOM 309 CA ALA A 23 -9.233 7.068 13.423 1.00 12.44 C ATOM 310 C ALA A 23 -9.470 5.584 13.138 1.00 22.15 C ATOM 311 O ALA A 23 -10.453 5.008 13.603 1.00 65.03 O ATOM 312 CB ALA A 23 -9.930 7.975 12.408 1.00 54.45 C ATOM 0 H ALA A 23 -7.539 8.215 12.969 1.00 13.52 H new ATOM 0 HA ALA A 23 -9.658 7.288 14.402 1.00 12.44 H new ATOM 0 HB1 ALA A 23 -11.001 7.773 12.415 1.00 54.45 H new ATOM 0 HB2 ALA A 23 -9.756 9.018 12.672 1.00 54.45 H new ATOM 0 HB3 ALA A 23 -9.531 7.781 11.412 1.00 54.45 H new ATOM 318 N LYS A 24 -8.552 5.007 12.376 1.00 34.24 N ATOM 319 CA LYS A 24 -8.649 3.600 12.024 1.00 2.41 C ATOM 320 C LYS A 24 -8.414 2.749 13.273 1.00 30.13 C ATOM 321 O LYS A 24 -9.251 1.921 13.631 1.00 2.42 O ATOM 322 CB LYS A 24 -7.702 3.271 10.869 1.00 44.45 C ATOM 323 CG LYS A 24 -8.480 3.032 9.573 1.00 44.11 C ATOM 324 CD LYS A 24 -7.747 2.038 8.669 1.00 0.51 C ATOM 325 CE LYS A 24 -8.677 1.498 7.581 1.00 51.51 C ATOM 326 NZ LYS A 24 -7.947 1.350 6.302 1.00 31.31 N ATOM 0 H LYS A 24 -7.738 5.488 11.993 1.00 34.24 H new ATOM 0 HA LYS A 24 -9.650 3.366 11.662 1.00 2.41 H new ATOM 0 HB2 LYS A 24 -6.996 4.090 10.728 1.00 44.45 H new ATOM 0 HB3 LYS A 24 -7.117 2.385 11.115 1.00 44.45 H new ATOM 0 HG2 LYS A 24 -9.475 2.652 9.806 1.00 44.11 H new ATOM 0 HG3 LYS A 24 -8.615 3.977 9.046 1.00 44.11 H new ATOM 0 HD2 LYS A 24 -6.887 2.525 8.209 1.00 0.51 H new ATOM 0 HD3 LYS A 24 -7.363 1.212 9.267 1.00 0.51 H new ATOM 0 HE2 LYS A 24 -9.084 0.535 7.888 1.00 51.51 H new ATOM 0 HE3 LYS A 24 -9.522 2.174 7.448 1.00 51.51 H new ATOM 0 HZ1 LYS A 24 -8.593 0.982 5.574 1.00 31.31 H new ATOM 0 HZ2 LYS A 24 -7.579 2.276 6.003 1.00 31.31 H new ATOM 0 HZ3 LYS A 24 -7.155 0.688 6.429 1.00 31.31 H new ATOM 339 N ARG A 25 -7.271 2.981 13.903 1.00 54.14 N ATOM 340 CA ARG A 25 -6.916 2.246 15.104 1.00 21.43 C ATOM 341 C ARG A 25 -8.042 2.337 16.135 1.00 15.35 C ATOM 342 O ARG A 25 -8.210 1.439 16.959 1.00 62.12 O ATOM 343 CB ARG A 25 -5.625 2.788 15.720 1.00 23.01 C ATOM 344 CG ARG A 25 -5.917 3.947 16.675 1.00 34.13 C ATOM 345 CD ARG A 25 -6.059 3.449 18.115 1.00 65.50 C ATOM 346 NE ARG A 25 -4.805 2.793 18.549 1.00 62.43 N ATOM 347 CZ ARG A 25 -4.573 2.360 19.806 1.00 23.13 C ATOM 348 NH1 ARG A 25 -5.510 2.510 20.766 1.00 3.55 N ATOM 349 NH2 ARG A 25 -3.416 1.787 20.083 1.00 41.50 N ATOM 0 H ARG A 25 -6.579 3.668 13.603 1.00 54.14 H new ATOM 0 HA ARG A 25 -6.761 1.205 14.821 1.00 21.43 H new ATOM 0 HB2 ARG A 25 -5.111 1.990 16.257 1.00 23.01 H new ATOM 0 HB3 ARG A 25 -4.954 3.124 14.930 1.00 23.01 H new ATOM 0 HG2 ARG A 25 -5.113 4.681 16.618 1.00 34.13 H new ATOM 0 HG3 ARG A 25 -6.833 4.453 16.369 1.00 34.13 H new ATOM 0 HD2 ARG A 25 -6.290 4.284 18.776 1.00 65.50 H new ATOM 0 HD3 ARG A 25 -6.890 2.747 18.186 1.00 65.50 H new ATOM 0 HE ARG A 25 -4.070 2.660 17.854 1.00 62.43 H new ATOM 0 HH11 ARG A 25 -6.401 2.953 20.544 1.00 3.55 H new ATOM 0 HH12 ARG A 25 -5.327 2.180 21.714 1.00 3.55 H new ATOM 0 HH21 ARG A 25 -2.713 1.677 19.352 1.00 41.50 H new ATOM 0 HH22 ARG A 25 -3.225 1.454 21.028 1.00 41.50 H new ATOM 362 N ILE A 26 -8.786 3.431 16.057 1.00 41.11 N ATOM 363 CA ILE A 26 -9.892 3.652 16.973 1.00 22.22 C ATOM 364 C ILE A 26 -10.963 2.585 16.739 1.00 72.10 C ATOM 365 O ILE A 26 -11.259 1.791 17.631 1.00 52.13 O ATOM 366 CB ILE A 26 -10.413 5.085 16.848 1.00 33.23 C ATOM 367 CG1 ILE A 26 -9.278 6.098 17.013 1.00 33.51 C ATOM 368 CG2 ILE A 26 -11.557 5.340 17.833 1.00 64.14 C ATOM 369 CD1 ILE A 26 -8.995 6.368 18.492 1.00 22.52 C ATOM 0 H ILE A 26 -8.644 4.174 15.373 1.00 41.11 H new ATOM 0 HA ILE A 26 -9.558 3.548 18.006 1.00 22.22 H new ATOM 0 HB ILE A 26 -10.817 5.215 15.844 1.00 33.23 H new ATOM 0 HG12 ILE A 26 -8.377 5.722 16.529 1.00 33.51 H new ATOM 0 HG13 ILE A 26 -9.542 7.030 16.514 1.00 33.51 H new ATOM 0 HG21 ILE A 26 -11.909 6.366 17.724 1.00 64.14 H new ATOM 0 HG22 ILE A 26 -12.376 4.651 17.626 1.00 64.14 H new ATOM 0 HG23 ILE A 26 -11.201 5.185 18.852 1.00 64.14 H new ATOM 0 HD11 ILE A 26 -8.184 7.091 18.581 1.00 22.52 H new ATOM 0 HD12 ILE A 26 -9.891 6.767 18.967 1.00 22.52 H new ATOM 0 HD13 ILE A 26 -8.708 5.438 18.983 1.00 22.52 H new ATOM 381 N ALA A 27 -11.515 2.601 15.535 1.00 72.44 N ATOM 382 CA ALA A 27 -12.547 1.644 15.172 1.00 53.31 C ATOM 383 C ALA A 27 -12.144 0.254 15.666 1.00 33.51 C ATOM 384 O ALA A 27 -12.942 -0.441 16.295 1.00 44.22 O ATOM 385 CB ALA A 27 -12.771 1.683 13.659 1.00 44.32 C ATOM 0 H ALA A 27 -11.267 3.261 14.798 1.00 72.44 H new ATOM 0 HA ALA A 27 -13.493 1.901 15.648 1.00 53.31 H new ATOM 0 HB1 ALA A 27 -13.545 0.965 13.387 1.00 44.32 H new ATOM 0 HB2 ALA A 27 -13.085 2.684 13.363 1.00 44.32 H new ATOM 0 HB3 ALA A 27 -11.843 1.427 13.147 1.00 44.32 H new ATOM 391 N GLU A 28 -10.907 -0.112 15.363 1.00 13.42 N ATOM 392 CA GLU A 28 -10.389 -1.407 15.769 1.00 62.02 C ATOM 393 C GLU A 28 -10.620 -1.627 17.265 1.00 13.42 C ATOM 394 O GLU A 28 -11.300 -2.573 17.660 1.00 62.05 O ATOM 395 CB GLU A 28 -8.905 -1.538 15.419 1.00 53.14 C ATOM 396 CG GLU A 28 -8.707 -1.651 13.906 1.00 60.03 C ATOM 397 CD GLU A 28 -7.659 -2.714 13.568 1.00 10.50 C ATOM 398 OE1 GLU A 28 -6.453 -2.431 13.614 1.00 5.11 O ATOM 399 OE2 GLU A 28 -8.137 -3.869 13.250 1.00 42.33 O ATOM 0 H GLU A 28 -10.248 0.466 14.841 1.00 13.42 H new ATOM 0 HA GLU A 28 -10.928 -2.180 15.221 1.00 62.02 H new ATOM 0 HB2 GLU A 28 -8.361 -0.673 15.797 1.00 53.14 H new ATOM 0 HB3 GLU A 28 -8.488 -2.417 15.911 1.00 53.14 H new ATOM 0 HG2 GLU A 28 -9.654 -1.904 13.430 1.00 60.03 H new ATOM 0 HG3 GLU A 28 -8.396 -0.687 13.503 1.00 60.03 H new ATOM 407 N ALA A 29 -10.042 -0.736 18.058 1.00 72.12 N ATOM 408 CA ALA A 29 -10.177 -0.821 19.502 1.00 10.32 C ATOM 409 C ALA A 29 -11.618 -1.194 19.854 1.00 33.35 C ATOM 410 O ALA A 29 -11.860 -2.219 20.490 1.00 60.30 O ATOM 411 CB ALA A 29 -9.747 0.505 20.134 1.00 73.04 C ATOM 0 H ALA A 29 -9.479 0.048 17.728 1.00 72.12 H new ATOM 0 HA ALA A 29 -9.528 -1.599 19.903 1.00 10.32 H new ATOM 0 HB1 ALA A 29 -9.848 0.441 21.217 1.00 73.04 H new ATOM 0 HB2 ALA A 29 -8.707 0.710 19.878 1.00 73.04 H new ATOM 0 HB3 ALA A 29 -10.379 1.309 19.757 1.00 73.04 H new ATOM 417 N MET A 30 -12.538 -0.342 19.426 1.00 32.33 N ATOM 418 CA MET A 30 -13.949 -0.570 19.689 1.00 71.04 C ATOM 419 C MET A 30 -14.336 -2.019 19.386 1.00 53.15 C ATOM 420 O MET A 30 -14.872 -2.715 20.246 1.00 33.04 O ATOM 421 CB MET A 30 -14.788 0.374 18.825 1.00 41.00 C ATOM 422 CG MET A 30 -14.569 1.832 19.234 1.00 25.13 C ATOM 423 SD MET A 30 -16.138 2.619 19.554 1.00 53.11 S ATOM 424 CE MET A 30 -15.829 4.227 18.843 1.00 73.12 C ATOM 0 H MET A 30 -12.334 0.507 18.899 1.00 32.33 H new ATOM 0 HA MET A 30 -14.139 -0.376 20.745 1.00 71.04 H new ATOM 0 HB2 MET A 30 -14.524 0.243 17.776 1.00 41.00 H new ATOM 0 HB3 MET A 30 -15.844 0.120 18.922 1.00 41.00 H new ATOM 0 HG2 MET A 30 -13.942 1.878 20.124 1.00 25.13 H new ATOM 0 HG3 MET A 30 -14.040 2.365 18.443 1.00 25.13 H new ATOM 0 HE1 MET A 30 -16.715 4.852 18.957 1.00 73.12 H new ATOM 0 HE2 MET A 30 -14.987 4.695 19.353 1.00 73.12 H new ATOM 0 HE3 MET A 30 -15.596 4.118 17.784 1.00 73.12 H new ATOM 434 N ALA A 31 -14.050 -2.430 18.159 1.00 24.32 N ATOM 435 CA ALA A 31 -14.361 -3.784 17.732 1.00 51.32 C ATOM 436 C ALA A 31 -13.428 -4.766 18.443 1.00 11.10 C ATOM 437 O ALA A 31 -12.222 -4.767 18.203 1.00 42.53 O ATOM 438 CB ALA A 31 -14.253 -3.876 16.208 1.00 1.24 C ATOM 0 H ALA A 31 -13.606 -1.849 17.447 1.00 24.32 H new ATOM 0 HA ALA A 31 -15.384 -4.046 18.003 1.00 51.32 H new ATOM 0 HB1 ALA A 31 -14.486 -4.891 15.887 1.00 1.24 H new ATOM 0 HB2 ALA A 31 -14.957 -3.180 15.751 1.00 1.24 H new ATOM 0 HB3 ALA A 31 -13.239 -3.622 15.899 1.00 1.24 H new ATOM 444 N LYS A 32 -14.022 -5.579 19.304 1.00 11.33 N ATOM 445 CA LYS A 32 -13.259 -6.564 20.052 1.00 13.21 C ATOM 446 C LYS A 32 -12.394 -7.373 19.085 1.00 65.52 C ATOM 447 O LYS A 32 -12.548 -7.266 17.869 1.00 31.42 O ATOM 448 CB LYS A 32 -14.190 -7.423 20.911 1.00 3.40 C ATOM 449 CG LYS A 32 -15.091 -8.297 20.037 1.00 71.00 C ATOM 450 CD LYS A 32 -15.422 -9.616 20.738 1.00 11.02 C ATOM 451 CE LYS A 32 -15.083 -10.812 19.846 1.00 41.53 C ATOM 452 NZ LYS A 32 -16.279 -11.253 19.094 1.00 42.44 N ATOM 0 H LYS A 32 -15.023 -5.576 19.500 1.00 11.33 H new ATOM 0 HA LYS A 32 -12.582 -6.072 20.751 1.00 13.21 H new ATOM 0 HB2 LYS A 32 -13.599 -8.054 21.575 1.00 3.40 H new ATOM 0 HB3 LYS A 32 -14.803 -6.781 21.543 1.00 3.40 H new ATOM 0 HG2 LYS A 32 -16.012 -7.761 19.808 1.00 71.00 H new ATOM 0 HG3 LYS A 32 -14.596 -8.500 19.087 1.00 71.00 H new ATOM 0 HD2 LYS A 32 -14.865 -9.685 21.672 1.00 11.02 H new ATOM 0 HD3 LYS A 32 -16.481 -9.639 20.996 1.00 11.02 H new ATOM 0 HE2 LYS A 32 -14.288 -10.541 19.151 1.00 41.53 H new ATOM 0 HE3 LYS A 32 -14.706 -11.633 20.456 1.00 41.53 H new ATOM 0 HZ1 LYS A 32 -16.032 -12.065 18.494 1.00 42.44 H new ATOM 0 HZ2 LYS A 32 -17.026 -11.531 19.762 1.00 42.44 H new ATOM 0 HZ3 LYS A 32 -16.621 -10.473 18.497 1.00 42.44 H new ATOM 465 N GLY A 33 -11.501 -8.166 19.661 1.00 52.51 N ATOM 466 CA GLY A 33 -10.611 -8.993 18.865 1.00 63.00 C ATOM 467 C GLY A 33 -10.698 -10.460 19.291 1.00 0.13 C ATOM 468 O GLY A 33 -11.474 -11.229 18.726 1.00 24.21 O ATOM 0 H GLY A 33 -11.375 -8.253 20.670 1.00 52.51 H new ATOM 0 HA2 GLY A 33 -10.870 -8.901 17.810 1.00 63.00 H new ATOM 0 HA3 GLY A 33 -9.586 -8.639 18.974 1.00 63.00 H new TER 472 GLY A 33